1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C12H16N4O — CID 54885267

IUPAC1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCOc1ccc(CNCc2ncn[nH]2)cc1C
InChIInChI=1S/C12H16N4O/c1-9-5-10(3-4-11(9)17-2)6-13-7-12-14-8-15-16-12/h3-5,8,13H,6-7H2,1-2H3,(H,14,15,16)
InChIKeyLUIDHHKZPMWUSI-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.41
Rot. Bonds5

About 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 54885267) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID54885267
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCOc1ccc(CNCc2ncn[nH]2)cc1C
InChIInChI=1S/C12H16N4O/c1-9-5-10(3-4-11(9)17-2)6-13-7-12-14-8-15-16-12/h3-5,8,13H,6-7H2,1-2H3,(H,14,15,16)
InChIKeyLUIDHHKZPMWUSI-UHFFFAOYSA-N
XLogP1.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol
CID 54884828
2-(3-methoxy-4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885247
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033
1-(4-methoxy-3-methylphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 61280424
1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 60978882
N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54884726
[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid
CID 121216072
1-(1,3-benzodioxol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885398
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54885355
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785
(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084850

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 54885267) is 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is COc1ccc(CNCc2ncn[nH]2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is LUIDHHKZPMWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9-5-10(3-4-11(9)17-2)6-13-7-12-14-8-15-16-12/h3-5,8,13H,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 232.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 54885267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).